3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

C35H46N6O10S3 — CID 131953014

About 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 131953014) has the molecular formula C35H46N6O10S3 and a molecular weight of 806.99 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 131953014
• Molecular Formula: C35H46N6O10S3
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.24
• IUPAC Name: 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C35H46N6O10S3/c1-34(2)27-23-25(53(46,47)48)14-16-29(27)40(20-7-5-6-13-33(42)37-18-9-19-38-39-36)31(34)11-8-12-32-35(3,4)28-24-26(54(49,50)51)15-17-30(28)41(32)21-10-22-52(43,44)45/h8,11-12,14-17,23-24H,5-7,9-10,13,18-22H2,1-4H3,(H3-,37,42,43,44,45,46,47,48,49,50,51)
• InChIKey: KVKVTWIEKGPCPZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 250.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate (CID 131953014) is 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is CC1(C)C(/C=C/C=C2/N(CCCCCC(=O)NCCCN=[N+]=[N-])c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is KVKVTWIEKGPCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O10S3/c1-34(2)27-23-25(53(46,47)48)14-16-29(27)40(20-7-5-6-13-33(42)37-18-9-19-38-39-36)31(34)11-8-12-32-35(3,4)28-24-26(54(49,50)51)15-17-30(28)41(32)21-10-22-52(43,44)45/h8,11-12,14-17,23-24H,5-7,9-10,13,18-22H2,1-4H3,(H3-,37,42,43,44,45,46,47,48,49,50,51).

What are the key properties of 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 806.99 g/mol, XLogP of 5.11, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3E)-3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 131953014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).